1-[2-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 551925
• 分子式: C15H24N6OS
• 平均质量: 336.45566
• 单一同位素质量: 336.17323042
• SMILES: n1c(N2CCC(CC2)NCCN2C(=O)NCC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCCN1CCNC1=O
• InChI: InChI=1S/C15H24N6OS/c1-23-14-17-5-2-13(19-14)20-8-3-12(4-9-20)16-6-10-21-11-7-18-15(21)22/h2,5,12,16H,3-4,6-11H2,1H3,(H,18,22)
• InChIKey: VEAIFJAFTUVLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]imidazolidin-2-one
• 别名: 1-[2-({1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.109255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8314223
• LogD (pH = 7.4): -1.516966
• Log P: 0.6671426
• 摩尔折射率: 94.2204 cm^3
• 极化性: 35.441505 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.4
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6